Effect of halide-mixing on the electronic transport properties of organometallic perovskites

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.

Original languageEnglish
Pages (from-to)2-10
Number of pages9
JournalSolar Energy Materials and Solar Cells
Volume148
DOIs
Publication statusPublished - 1 Apr 2016

Fingerprint

Iodides
Organometallics
Bromides
Transport properties
Substitution reactions
Green's function
Electronic properties
Perovskite
Density functional theory
Chlorides
Optical properties
Lead
Electric potential
perovskite

Keywords

  • Density functional theory
  • Electronic transport
  • Green's functions
  • Hybrid perovskite

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films

Cite this

@article{fc31911f96d34d0aae93c54be5be3a14,
title = "Effect of halide-mixing on the electronic transport properties of organometallic perovskites",
abstract = "Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.",
keywords = "Density functional theory, Electronic transport, Green's functions, Hybrid perovskite",
author = "Golibjon Berdiyorov and Fadwa El-Mellouhi and Mohamed Madjet and Fahhad Alharbi and Peeters, {F. M.} and S. Kais",
year = "2016",
month = "4",
day = "1",
doi = "10.1016/j.solmat.2015.11.023",
language = "English",
volume = "148",
pages = "2--10",
journal = "Solar Energy Materials and Solar Cells",
issn = "0927-0248",
publisher = "Elsevier",

}

TY - JOUR

T1 - Effect of halide-mixing on the electronic transport properties of organometallic perovskites

AU - Berdiyorov, Golibjon

AU - El-Mellouhi, Fadwa

AU - Madjet, Mohamed

AU - Alharbi, Fahhad

AU - Peeters, F. M.

AU - Kais, S.

PY - 2016/4/1

Y1 - 2016/4/1

N2 - Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.

AB - Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of iodide/chloride and iodide/bromide mixing on the electronic transport in lead based organometallic perovskite CH3NH3PbI3, which is known to be an effective tool to tune the electronic and optical properties of such materials. We found that depending on the level and position of the halide-mixing, the electronic transport can be increased by more than a factor of 4 for a given voltage biasing. The largest current is observed for small concentration of bromide substitutions located at the equatorial sites. However, full halide substitution has a negative effect on the transport properties of this material: the current drops by an order of magnitude for both CH3NH3PbCl3 and CH3NH3PbBr3 samples.

KW - Density functional theory

KW - Electronic transport

KW - Green's functions

KW - Hybrid perovskite

UR - http://www.scopus.com/inward/record.url?scp=84958920702&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84958920702&partnerID=8YFLogxK

U2 - 10.1016/j.solmat.2015.11.023

DO - 10.1016/j.solmat.2015.11.023

M3 - Article

VL - 148

SP - 2

EP - 10

JO - Solar Energy Materials and Solar Cells

JF - Solar Energy Materials and Solar Cells

SN - 0927-0248

ER -